Diamond Annual Review 2020/21

126 127 D I A M O N D L I G H T S O U R C E A N N U A L R E V I E W 2 0 2 0 / 2 1 D I A M O N D L I G H T S O U R C E A N N U A L R E V I E W 2 0 2 0 / 2 1 • Before structures were released to the Protein Data Bank, fragment screening (https://fragalysis.diamond.ac.uk/viewer/react/landing/ ) was used to find lead compounds for the development of drugs, and results were published (https://www.diamond.ac.uk/covid-19/for-scientists/ NSP13-Helicase-Structure-and-XChem.html). Taken together, improvements to UDC and priority processing have allowed hundreds of COVID-related samples (DOnCoV19 protease: 318 Mpro: 242 CovidRBD:154) to be collected on MX beamline I03 with no manual interaction. This success represents a good basis on which to develop future highly automated beamlines for Diamond-II. While it was necessary in the early phases of the COVID-19 research to do specific data analysis enabling work, recent improvements do not require special treatment. Developing Open Data, and FAIR Data Diamond manages an archive of users’ data which contains some 3.2 billion files and 28 PB data being collected (Fig. 3), SSCC has led a number of initiatives to develop and support an improved data archiving service for Diamond’s user community. Planned improvements include providing easy and convenient access, and better long-termmanagement of data. A Diamond Data Store (DDS) project is responsible for planning and managing continued development of the data archive at Diamond.The project is a collaboration between STFC and Diamond, and is considering all aspects of Diamond’s archiving needs. Over the last year significant analysis work has taken place on whether the current archive infrastructure remains best placed to serve Diamond’s needs, or whether alternative solutions would provide a better service. The conclusion from this evaluation is that the current approach remains suited to meet requirements, and the next step is to develop and improve the service. Further work undertaken as part of the DDS project has been to improve the amount and quality of scientific and administrative metadata collected within the current data archive. Metadata facilitates searching and finding datasets and is particularly important for users unfamiliar with the data. The metadata work looks to increase the amount of data that is extracted from other systems such as the User Administration System (UAS), the Laboratory Information Management System (LIMS), and raw data files – in order to contextualise data that is being stored long term. Other work planned for the next year is to support minting of Digital Object Identifiers (DOIs) to provide persistent, interoperable identifiers for each data set, together with implementation of an open interface as a mechanism to support data interoperability at Diamond. SSCC has made a substantial contribution to the ExPaNDS (https:// expands.eu/) project, which supports development of Findable, Accessible, Interoperable and Reusable (FAIR) data, through a European initiative to deliver integrated and interoperable data sources and data analysis services for photon and neutron national research infrastructures. Diamond is proud to be part of a work package developing European Open Science Cloud (EOSC) Data Catalogue Services and EOSC Data Analysis Services (the Communications Group at Diamond leads a work package on Outreach and Communications). Diamond also supports management of other work packages developing ontologies and analysis services to support interoperability. Working with colleagues from light sources across Europe, it embodies a collaborative approach to improving FAIR data services. Data Acquisition for Diamond’s newest beamline, DIAD A significant Data Acquisition achievement in the past year was to provide the Generics Data Acquisition (GDA) Software with new functionality and features to support Diamond’s newest beamline, DIAD (Dual Imaging And Diffraction). New functionality included development of highly cohesive and user-friendly perspectives for configuring and monitoring diffraction and tomography scans on the same sample. In addition, a new data service for communicating scan requests to the GDA server was commissioned. A tomography (cross-sectional imaging) perspective (Fig. 4), developed for DIAD, was designed to be highly flexible and was developed following consultation with Diamond’s Tomography Working Group. The solution will be re-used for the I12 Tomography project, along with a scan requests service. A new scan requests service, developed for DIAD, provides a more flexible mechanismwhich describes an acquisition as a simple text document encoded in JavaScript Object Notation (JSON). The JSON acquisition request conforms to a hierarchical data model. This is part of a solution which will form the basis of a generic client-to-server service interface for any kind of acquisition. The Data Acquisition Group plans to adapt the scan requests service as part of ongoing server developments, thereby making it more widely available to other beamline in Diamond. DIAD successfully hosted its first user experiment in February 2021. This looked at a shape memory alloy (Fig. 5) under deformation; with tomography used to visualise large-scale changes, and diffraction used to measure atomic strain. The new DIAD perspectives were used both to define the experiment and to collect the data (Fig. 6). SSCC perspective Over the past year, SSCC has matured as a department, published its strategy, defined a vision and goals, and worked in close partnership with Diamond’s scientific community. Highlights included in this Annual Review give a glimpse into SSCC’s achievements; there are many more that could have been reported. SSCC has invested significantly in preparing for Diamond- II, resources identified, initial recruitment undertaken, and started project planning to ensure future Diamond-II deadlines will be met. SSCC has put foundations in place that will enable it to continue to provide the best possible delivery and support for software, computing and control systems. Figure 3: Total number of files and volume of data stored in Diamond Archive. Figure 4: DIAD User Interface showing the Tomography Perspective. Figure 5: Sample being aligned in on DIAD beamline (green light is sample alignment laser). Figure 6: 3D Tomographic Reconstruction of the Sample.